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Title: Ab initio lattice dynamics of Ag(110)
Authors: Narasimhan, Shobhana
Keywords: density functional calculations
surface relaxation and reconstruction
surface waves
low index single crystal surfaces
Energy ion scattering
Metal Surfaces
Multilayer Relaxation
Thermal expansion
Transition resonances
Issue Date: 10-Jan-2002
Publisher: Elsevier Science BV
Citation: Surface Science 496(3), 331-344 (2002)
Abstract: The lattice dynamics of Ag(110) is investigated by performing ab initio calculations to obtain the bulk and surface interatomic force constants. The results from the ab initio results are used to parametrize a model potential, so as to obtain phonon frequencies and eigenvectors throughout the bulk and surface Brillouin zones. The surface force constants are modified significantly from the bulk values, with alternate interlayer force constants being stiffened and softened. The coupling between next-nearest-neighbor surface atoms is unstable, hinting at a (weak) tendency towards missing-row reconstruction. The calculated surface phonon spectra are in good agreement with experiment. (C) 2001 Elsevier Science B.V. All rights reserved.
Description: Restricted Access
Other Identifiers: 0039-6028
Appears in Collections:Research Articles (Shobhana Narasimhan)

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